ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate

C24H28O7 — CID 18348580

IUPACethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCC3=C(CC2)C(=O)C(OC)=C(OC)C3=O)cc1
InChIInChI=1S/C24H28O7/c1-4-30-24(27)16-7-9-17(10-8-16)31-14-13-15-5-11-18-19(12-6-15)21(26)23(29-3)22(28-2)20(18)25/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyXBJRSKQTDDPYMF-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.78
Rot. Bonds8

About ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate

ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate (PubChem CID 18348580) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate
PubChem CID18348580
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Nameethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCC3=C(CC2)C(=O)C(OC)=C(OC)C3=O)cc1
InChIInChI=1S/C24H28O7/c1-4-30-24(27)16-7-9-17(10-8-16)31-14-13-15-5-11-18-19(12-6-15)21(26)23(29-3)22(28-2)20(18)25/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyXBJRSKQTDDPYMF-UHFFFAOYSA-N
XLogP3.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate with MolForge

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Related Compounds

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CID 66851471
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate
CID 10424937
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride
CID 139878158
ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 67836442
ethyl 4-[2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759936
ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759915
ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate
CID 67836658
ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate
CID 18670369
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-decoxybenzoate
CID 3706251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate (CID 18348580) is ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate is CCOC(=O)c1ccc(OCCC2CCC3=C(CC2)C(=O)C(OC)=C(OC)C3=O)cc1.
What is the InChIKey of ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate?
The InChIKey is XBJRSKQTDDPYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-4-30-24(27)16-7-9-17(10-8-16)31-14-13-15-5-11-18-19(12-6-15)21(26)23(29-3)22(28-2)20(18)25/h7-10,15H,4-6,11-14H2,1-3H3.
What are the key properties of ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate?
ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate has a molecular weight of 428.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate is sourced from PubChem (CID 18348580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).